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Results: 873

Joaquim Mola, Isabel Romero, Montserrat Rodríguez, Fernando Bozoglian, Albert Poater, Miquel Solà, Teodor Parella, Jordi Benet-Buchholz, Xavier Fontrodona, Antoni Llobet
Mechanistic Insights into the Chemistry of Ru(II) Complexes Containing Cl and DMSO Ligands
Inorg. Chem., 2007, 46, 10707-10716
DOI: 10.1021/ic701421w

Anna Company, Laura Gómez, Rubén Mas-Ballesté, Ivan V. Korendovych, Xavi Ribas, Albert Poater, Teodor Parella, Xavier Fontrodona, Jordi Benet-Buchholz, Miquel Solà, Lawrence Que,, Elena V. Rybak-Akimova, Miquel Costas
Fast O₂ Binding at Dicopper Complexes Containing Schiff-Base Dinucleating Ligands
Inorg. Chem., 2007, 46, 4997-5012
DOI: 10.1021/ic0701108

F. Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra
Table Salt and Other Alkali Metal Chloride Oligomers: Structure, Stability, and Bonding
Inorg. Chem., 2007, 46, 5411-5418
DOI: 10.1021/ic070328u

SergeiF. Vyboishchikov
Partitioning of atomization energy
Int. J. Quantum Chem., 2007, 108, 708-718
DOI: 10.1002/qua.21545

Anna Company, Laura Gómez, Mireia Güell, Xavi Ribas, Josep M. Luis, Lawrence Que,, Miquel Costas
Alkane Hydroxylation by a Nonheme Iron Catalyst that Challenges the Heme Paradigm for Oxygenase Action
J. Am. Chem. Soc., 2007, 129, 15766-15767
DOI: 10.1021/ja077761n

Albert Poater, Xavier Solans-Monfort, Eric Clot, Christophe Copéret, Odile Eisenstein
Understanding d₀-Olefin Metathesis Catalysts:  Which Metal, Which Ligands?
J. Am. Chem. Soc., 2007, 129, 8207-8216
DOI: 10.1021/ja070625y

Adrià Gil, Sílvia Simon, Luis Rodríguez-Santiago, Juan Bertrán, Mariona Sodupe
Influence of the Side Chain in the Structure and Fragmentation of Amino Acids Radical Cations
J. Chem. Theory Comput., 2007, 3, 2210-2220
DOI: 10.1021/ct700055p
OpenAccess: –
Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Density Functional Theory

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods
J. Comput. Chem., 2007, 28, 1551-1560
DOI: 10.1002/jcc.20653

F. Matthias Bickelhaupt, Miquel Solà, C. Fonseca Guerra
Covalentversus ionic bonding in alkalimetal fluoride oligomers
J. Comput. Chem., 2007, 28, 238-250
DOI: 10.1002/jcc.20547

Miquel Torrent-Sucarrat, Pedro Salvador, Paul Geerlings, Miquel Solà
On the quality of the hardness kernel and the Fukui function to evaluate the global hardness
J. Comput. Chem., 2007, 28, 574-583
DOI: 10.1002/jcc.20535